Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation

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Behmanesh Afsoon; SALIMI FARSHID; EBRAHIMZADEH RAJAEI GHOLAMREZA

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Journal: PHARMACEUTICAL SCIENCES Year:2023 | Volume:29 | Issue:2 Page(s): 219-227

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Information Journal Paper

Title

Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation

Author(s)

Behmanesh Afsoon | SALIMI FARSHID | EBRAHIMZADEH RAJAEI GHOLAMREZA | Issue Writer Certificate

Keywords

Adsorption

BN nanocluster

Density functional theory

Letrozole

Abstract

Background: Letrozole is a non-steroidal drug utilized as a treatment of hormone-sensitive breast cancer. It has been shown that letrozole has harmful side effects. Therefore, it seems necessary to design a letrozole drug sensor. In this work, we scrutinized the sensing properties of the B30N30, AlB29N30, and GaB29N30 nanoclusters toward the letrozole drug in various adsorption sites. Methods: Investigations were done using the density functional theory (DFT) calculation with the B3PW91/6-311G(d, p) level of theory. The time-dependent density functional theory (TDDFT) calculations were used to investigate Ultraviolet-visible (UV-vis) spectrums with the same level of theory. Results: The adsorption energy of B30N30, AlB29N30, and GaB29N30 in the most stable complexes were calculated at-16. 81,-34. 62, and-27. 41 kcal mol-1, respectively. The results obtained from the study of electronic properties showed a high sensitivity for the detection of letrozole in B30N30 compared to AlB29N30 and GaB29N30. The calculated recovery time for the B30N30 is 0. 13 × 10-5 s, which indicates a very short recovery time. The UV-vis spectrums showed that the letrozole/B30N30 exhibits shift toward the higher wavelengths (red shift). Conclusion: Therefore, these results showed that the B30N30 is a good candidate for identifying letrozole. Further, B30N30 would be more effective than AlB29N30 and GaB29N30 due to the simple synthesis.

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APA: Copy

Behmanesh, Afsoon, SALIMI, FARSHID, & EBRAHIMZADEH RAJAEI, GHOLAMREZA. (2023). Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation. PHARMACEUTICAL SCIENCES, 29(2), 219-227. SID. https://sid.ir/paper/1064804/en

Vancouver: Copy

Behmanesh Afsoon, SALIMI FARSHID, EBRAHIMZADEH RAJAEI GHOLAMREZA. Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation. PHARMACEUTICAL SCIENCES[Internet]. 2023;29(2):219-227. Available from: https://sid.ir/paper/1064804/en

IEEE: Copy

Afsoon Behmanesh, FARSHID SALIMI, and GHOLAMREZA EBRAHIMZADEH RAJAEI, “Sensing of Letrozole Drug by Pure and Doped Boron Nitride Nanoclusters: Density Functional Theory Calculation,” PHARMACEUTICAL SCIENCES, vol. 29, no. 2, pp. 219–227, 2023, [Online]. Available: https://sid.ir/paper/1064804/en

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